butyl 2-(dimethylcarbamoylimino)-5-hexylsulfonyl-1,3,4-thiadiazole-3-carboxylate

C16H28N4O5S2 — CID 54506242

IUPACbutyl 2-(dimethylcarbamoylimino)-5-hexylsulfonyl-1,3,4-thiadiazole-3-carboxylate
SMILESCCCCCCS(=O)(=O)c1nn(C(=O)OCCCC)c(=NC(=O)N(C)C)s1
InChIInChI=1S/C16H28N4O5S2/c1-5-7-9-10-12-27(23,24)15-18-20(16(22)25-11-8-6-2)14(26-15)17-13(21)19(3)4/h5-12H2,1-4H3
InChIKeyYFXPCVAXBXYKPG-UHFFFAOYSA-N
MW420.56 g/mol
LogP2.67
Rot. Bonds9

About butyl 2-(dimethylcarbamoylimino)-5-hexylsulfonyl-1,3,4-thiadiazole-3-carboxylate

butyl 2-(dimethylcarbamoylimino)-5-hexylsulfonyl-1,3,4-thiadiazole-3-carboxylate (PubChem CID 54506242) has the molecular formula C16H28N4O5S2 and a molecular weight of 420.56 g/mol. Its IUPAC name is butyl 2-(dimethylcarbamoylimino)-5-hexylsulfonyl-1,3,4-thiadiazole-3-carboxylate.

Molecular Properties

Compound Namebutyl 2-(dimethylcarbamoylimino)-5-hexylsulfonyl-1,3,4-thiadiazole-3-carboxylate
PubChem CID54506242
Molecular FormulaC16H28N4O5S2
Molecular Weight420.56 g/mol
Exact Mass420.15
IUPAC Namebutyl 2-(dimethylcarbamoylimino)-5-hexylsulfonyl-1,3,4-thiadiazole-3-carboxylate
SMILESCCCCCCS(=O)(=O)c1nn(C(=O)OCCCC)c(=NC(=O)N(C)C)s1
InChIInChI=1S/C16H28N4O5S2/c1-5-7-9-10-12-27(23,24)15-18-20(16(22)25-11-8-6-2)14(26-15)17-13(21)19(3)4/h5-12H2,1-4H3
InChIKeyYFXPCVAXBXYKPG-UHFFFAOYSA-N
XLogP2.67
TPSA110.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.56
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

butyl 2-(dimethylcarbamoylimino)-5-(2-methylprop-2-enylsulfanyl)-1,3,4-thiadiazole-3-carboxylate
CID 54330955
2-heptylsulfonyl-6-methoxy-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 67870782
6-acetyl-2-heptylsulfonyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 67870524
carbamoyl 5-hexylsulfonyl-1,3,4-thiadiazole-2-carboxylate
CID 57286474
2-hexylsulfonyl-5-prop-1-ynyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 67870312
hexyl pyrazole-1-carboxylate
CID 134846736
heptyl N,N-dimethylcarbamate
CID 91542338
dotriacontyl N,N-dimethylcarbamate
CID 175802283
5-pentylsulfonyl-N-propan-2-yl-1,3,4-thiadiazole-2-carboxamide
CID 54389825
butyl 3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate
CID 175891490
hexyl thieno[3,2-d]pyrazole-1-carboxylate
CID 154460470
pentyl N,N-dimethylcarbamate
CID 18534522

Frequently Asked Questions

What is the IUPAC name of butyl 2-(dimethylcarbamoylimino)-5-hexylsulfonyl-1,3,4-thiadiazole-3-carboxylate?
The IUPAC name of butyl 2-(dimethylcarbamoylimino)-5-hexylsulfonyl-1,3,4-thiadiazole-3-carboxylate (CID 54506242) is butyl 2-(dimethylcarbamoylimino)-5-hexylsulfonyl-1,3,4-thiadiazole-3-carboxylate.
What is the SMILES notation for butyl 2-(dimethylcarbamoylimino)-5-hexylsulfonyl-1,3,4-thiadiazole-3-carboxylate?
The canonical SMILES for butyl 2-(dimethylcarbamoylimino)-5-hexylsulfonyl-1,3,4-thiadiazole-3-carboxylate is CCCCCCS(=O)(=O)c1nn(C(=O)OCCCC)c(=NC(=O)N(C)C)s1.
What is the InChIKey of butyl 2-(dimethylcarbamoylimino)-5-hexylsulfonyl-1,3,4-thiadiazole-3-carboxylate?
The InChIKey is YFXPCVAXBXYKPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O5S2/c1-5-7-9-10-12-27(23,24)15-18-20(16(22)25-11-8-6-2)14(26-15)17-13(21)19(3)4/h5-12H2,1-4H3.
What are the key properties of butyl 2-(dimethylcarbamoylimino)-5-hexylsulfonyl-1,3,4-thiadiazole-3-carboxylate?
butyl 2-(dimethylcarbamoylimino)-5-hexylsulfonyl-1,3,4-thiadiazole-3-carboxylate has a molecular weight of 420.56 g/mol, XLogP of 2.67, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(dimethylcarbamoylimino)-5-hexylsulfonyl-1,3,4-thiadiazole-3-carboxylate is sourced from PubChem (CID 54506242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).